CID 154677753

Prosetin

Structural Information

Molecular Formula
C26H27ClN4O
SMILES
C1CN(CCN1CCO)CC2=CC=C(C=C2)C3=CC4=C(NC=C4C5=CC(=CC=C5)Cl)N=C3
InChI
InChI=1S/C26H27ClN4O/c27-23-3-1-2-21(14-23)25-17-29-26-24(25)15-22(16-28-26)20-6-4-19(5-7-20)18-31-10-8-30(9-11-31)12-13-32/h1-7,14-17,32H,8-13,18H2,(H,28,29)
InChIKey
VZJUKEQMHBEIKH-UHFFFAOYSA-N
Compound name
2-[4-[[4-[3-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

446.18735 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.19463 212.4
[M+Na]+ 469.17657 230.0
[M+NH4]+ 464.22117 219.8
[M+K]+ 485.15051 220.9
[M-H]- 445.18007 219.2
[M+Na-2H]- 467.16202 221.7
[M]+ 446.18680 217.3
[M]- 446.18790 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe